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	hartrees
Energy at 0K	-229.429692
Energy at 298.15K	-229.427773
HF Energy	-229.429692
Nuclear repulsion energy	144.252095

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3479	3343	0.00
2	Σ_g	2334	2243	0.00
3	Σ_g	2127	2044	0.00
4	Σ_g	640	615	0.00
5	Σ_u	3478	3343	269.00
6	Σ_u	2242	2155	3.27
7	Σ_u	1215	1167	3.29
8	Π_g	665	639	0.00
8	Π_g	665	639	0.00
9	Π_g	553	532	0.00
9	Π_g	553	532	0.00
10	Π_g	275	264	0.00
10	Π_g	275	264	0.00
11	Π_u	668	642	89.18
11	Π_u	668	642	89.18
12	Π_u	488	469	2.74
12	Π_u	488	469	2.74
13	Π_u	112	108	4.36
13	Π_u	112	108	4.36

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.607
C2	0.000	0.000	-0.607
C3	0.000	0.000	1.962
C4	0.000	0.000	-1.962
C5	0.000	0.000	3.168
C6	0.000	0.000	-3.168
H7	0.000	0.000	4.232
H8	0.000	0.000	-4.232

	C1	C2	C3	C4	C5	C6	H7	H8
C1		1.2140	1.3551	2.5691	2.5615	3.7755	3.6252	4.8392
C2	1.2140		2.5691	1.3551	3.7755	2.5615	4.8392	3.6252
C3	1.3551	2.5691		3.9241	1.2064	5.1305	2.2701	6.1943
C4	2.5691	1.3551	3.9241		5.1305	1.2064	6.1943	2.2701
C5	2.5615	3.7755	1.2064	5.1305		6.3369	1.0637	7.4007
C6	3.7755	2.5615	5.1305	1.2064	6.3369		7.4007	1.0637
H7	3.6252	4.8392	2.2701	6.1943	1.0637	7.4007		8.4644
H8	4.8392	3.6252	6.1943	2.2701	7.4007	1.0637	8.4644

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	C5	180.000
C2	C1	C3	180.000	C2	C4	C6	180.000
C3	C5	H7	180.000	C4	C6	H8	180.000

All results from a given calculation for C₆H₂ (hexatriyne)

using model chemistry: PBE1PBE/cc-pVTZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. 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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	0.179
2	C	0.179
3	C	0.176
4	C	0.176
5	C	-0.505
6	C	-0.505
7	H	0.151
8	H	0.151

<r²>	224.829
(<r²>)^1/2	14.994

All results from a given calculation for C6H2 (hexatriyne)

using model chemistry: PBE1PBE/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₂ (hexatriyne)